Detailed information for compound 1847496

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 654.883 | Formula: C36H58N6O5
  • H donors: 6 H acceptors: 5 LogP: 5.94 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(CCNCC[C@@H]([C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC1CCCCC1)O)C
  • InChi: 1S/C36H58N6O5/c1-25(2)16-18-37-19-17-32(43)29(20-26-12-8-6-9-13-26)40-34(45)31(22-28-23-38-24-39-28)41-33(44)30(21-27-14-10-7-11-15-27)42-35(46)47-36(3,4)5/h7,10-11,14-15,23-26,29-32,37,43H,6,8-9,12-13,16-22H2,1-5H3,(H,38,39)(H,40,45)(H,41,44)(H,42,46)/t29-,30-,31-,32-/m0/s1
  • InChiKey: WLIIIXJGJDXNEA-YDPTYEFTSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens renin Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium hominis aspartyl protease precursor Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Renin, related Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Babesia bovis eukaryotic aspartyl protease family protein Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva cathepsin E, putative Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva pepsinogen, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax aspartyl proteinase, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi aspartyl protease, putative Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Pepsinogen A1, related Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl protease ASP1 Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum Cathepsin D precursor, putative Get druggable targets OG5_126885 All targets in OG5_126885
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl proteinase (eimepsin), putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin X renin 406 aa 352 aa 26.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Kinase, CMGC GSK 0.014 0.1038 0.5
Loa Loa (eye worm) hypothetical protein 0.0119 0.0827 0.0827
Brugia malayi hypothetical protein 0.0036 0.0028 0.0028
Loa Loa (eye worm) leucyl aminopeptidase 0.017 0.1323 0.1323
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0132 0.0132
Trypanosoma cruzi glutaminyl cyclase, putative 0.017 0.1323 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0274 0.0274
Entamoeba histolytica protein kinase, putative 0.014 0.1038 0.5
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0059 0.0251 0.0077
Loa Loa (eye worm) hypothetical protein 0.0051 0.0174 0.0174
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.017 0.1323 0.1323
Loa Loa (eye worm) hypothetical protein 0.0229 0.1894 0.1894
Loa Loa (eye worm) CMGC/GSK protein kinase 0.014 0.1038 0.1038
Trichomonas vaginalis conserved hypothetical protein 0.017 0.1323 1
Onchocerca volvulus 0.0051 0.0174 0.0146
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0059 0.0251 0.0251
Trichomonas vaginalis conserved hypothetical protein 0.017 0.1323 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0274 0.0274
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0148 0.0148
Brugia malayi hypothetical protein 0.0229 0.1894 0.1894
Loa Loa (eye worm) hypothetical protein 0.017 0.1323 0.1323
Entamoeba histolytica protein kinase domain containing protein 0.014 0.1038 0.5
Echinococcus granulosus tar DNA binding protein 0.0061 0.0274 0.01
Loa Loa (eye worm) hypothetical protein 0.017 0.1323 0.1323
Brugia malayi hypothetical protein 0.0119 0.0827 0.0827
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0249 0.0075
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.017 0.1323 0.1168
Onchocerca volvulus 0.017 0.1323 0.1299
Brugia malayi RNA binding protein 0.0061 0.0274 0.0274
Onchocerca volvulus 0.0047 0.0132 0.0105
Onchocerca volvulus Glutaminyl cyclase homolog 0.1067 1 1
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.017 0.1323 0.1168
Leishmania major glutaminyl cyclase, putative 0.017 0.1323 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0059 0.0251 0.0077
Brugia malayi FXNA 0.017 0.1323 0.1323
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.0274 0.0274
Onchocerca volvulus Huntingtin homolog 0.0119 0.0827 0.0802
Loa Loa (eye worm) CMGC/GSK protein kinase 0.014 0.1038 0.1038
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0051 0.0176 0.0176
Brugia malayi intracellular kinase 0.014 0.1038 0.1038
Mycobacterium tuberculosis Conserved protein 0.017 0.1323 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0059 0.0251 0.002
Trypanosoma brucei glutaminyl cyclase, putative 0.017 0.1323 1
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.1067 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0249 0.0249
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.017 0.1323 1
Onchocerca volvulus Fxna peptidase homolog 0.017 0.1323 0.1299
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.017 0.1323 0.1168
Schistosoma mansoni hypothetical protein 0.0047 0.0132 0.0132
Trichomonas vaginalis CMGC family protein kinase 0.014 0.1038 0.7341
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0036 0.0028 0.0028
Echinococcus granulosus survival motor neuron protein 1 0.0229 0.1894 0.1749
Toxoplasma gondii hypothetical protein 0.017 0.1323 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0148 0.0148
Schistosoma mansoni aryl hydrocarbon receptor nuclear translocator homolog (darnt) 0.0036 0.0028 0.0028
Brugia malayi hypothetical protein 0.0036 0.0026 0.0026
Onchocerca volvulus Huntingtin homolog 0.0119 0.0827 0.0802
Onchocerca volvulus 0.014 0.1038 0.1013
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.1067 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0229 0.1894 0.1749
Trichomonas vaginalis CMGC family protein kinase 0.014 0.1038 0.7341
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.1067 1 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.014 0.1038 0.0878
Leishmania major hypothetical protein, conserved 0.017 0.1323 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0251 0.0251
Toxoplasma gondii aspartyl protease ASP1 0.0059 0.0251 0.002
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.1363 0.1363
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0148 0.0148
Echinococcus multilocularis tar DNA binding protein 0.0061 0.0274 0.01
Brugia malayi hypothetical protein 0.0051 0.0174 0.0174
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.017 0.1323 0.1168
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0059 0.0251 0.0251
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.017 0.1323 1
Trypanosoma cruzi glutaminyl cyclase, putative 0.017 0.1323 1
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.0274 0.0274
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0036 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.0119 0.0827 0.0827
Entamoeba histolytica protein kinase domain containing protein 0.014 0.1038 0.5
Loa Loa (eye worm) RNA binding protein 0.0061 0.0274 0.0274
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0249 0.0249
Mycobacterium ulcerans hypothetical protein 0.017 0.1323 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0274 0.0274
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0274 0.0274
Loa Loa (eye worm) hypothetical protein 0.0036 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.017 0.1323 0.1323
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0036 0.0026 0.0026
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0036 0.0028 0.0028
Loa Loa (eye worm) TAR-binding protein 0.0061 0.0274 0.0274
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.017 0.1323 0.1168
Onchocerca volvulus Fxna peptidase homolog 0.017 0.1323 0.1299
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.017 0.1323 0.1323
Schistosoma mansoni nicalin (M28 family) 0.017 0.1323 0.1323
Onchocerca volvulus Fxna peptidase homolog 0.017 0.1323 0.1299
Giardia lamblia Kinase, CMGC GSK 0.014 0.1038 0.5
Echinococcus granulosus glycogen synthase kinase 3 beta 0.014 0.1038 0.0878
Brugia malayi TAR-binding protein 0.0061 0.0274 0.0274
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.017 0.1323 1
Loa Loa (eye worm) hypothetical protein 0.1067 1 1
Schistosoma mansoni survival motor neuron protein 0.0047 0.0132 0.0132
Echinococcus multilocularis protein kinase shaggy 0.014 0.1038 0.0878
Loa Loa (eye worm) hypothetical protein 0.017 0.1323 0.1323
Trichomonas vaginalis conserved hypothetical protein 0.017 0.1323 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0026 0.0026
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.014 0.1038 0.1038
Schistosoma mansoni Fxna peptidase (M28 family) 0.017 0.1323 0.1323
Brugia malayi nicalin 0.017 0.1323 0.1323
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.1363 0.1363
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0148 0.0148
Plasmodium vivax glycogen synthase kinase 3, putative 0.014 0.1038 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0026 0.0026
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.014 0.1038 0.7347
Brugia malayi leucyl aminopeptidase 0.017 0.1323 0.1323
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0249 0.0075
Echinococcus granulosus protein kinase shaggy 0.014 0.1038 0.0878
Plasmodium falciparum glycogen synthase kinase 3 0.014 0.1038 1
Toxoplasma gondii peptidase, M28 family protein 0.017 0.1323 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.014 0.1038 0.7347
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0785 0.7268 0.722
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0274 0.0274
Loa Loa (eye worm) hypothetical protein 0.0036 0.0026 0.0026

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1500 nM Inhibition of human renin ChEMBL. 3298652

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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